methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate

C14H18BrFN2O2 — CID 155777084

IUPACmethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C)C1
InChIInChI=1S/C14H18BrFN2O2/c1-9-7-14(5-6-17-9,13(19)20-2)8-11-10(16)3-4-12(15)18-11/h3-4,9,17H,5-8H2,1-2H3
InChIKeyXAZMUFBXOMGDNL-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.46
Rot. Bonds3

About methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate

methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 155777084) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
PubChem CID155777084
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Namemethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C)C1
InChIInChI=1S/C14H18BrFN2O2/c1-9-7-14(5-6-17-9,13(19)20-2)8-11-10(16)3-4-12(15)18-11/h3-4,9,17H,5-8H2,1-2H3
InChIKeyXAZMUFBXOMGDNL-UHFFFAOYSA-N
XLogP2.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate (CID 155777084) is methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C)C1.
What is the InChIKey of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is XAZMUFBXOMGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-9-7-14(5-6-17-9,13(19)20-2)8-11-10(16)3-4-12(15)18-11/h3-4,9,17H,5-8H2,1-2H3.
What are the key properties of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 155777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).